8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

C81H93BrCl3N21O12Sn — CID 157445618

About 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 157445618) has the molecular formula C81H93BrCl3N21O12Sn and a molecular weight of 1857.74 g/mol. Its IUPAC name is 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 157445618
• Molecular Formula: C81H93BrCl3N21O12Sn
• Molecular Weight: 1857.74 g/mol
• Exact Mass: 1855.46
• IUPAC Name: 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2c(-c3cc(Cl)nn4ccnc34)ncc(Nc3ccc(N4CCC(O)CC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4CCC(O)CC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c([Sn](C)(C)C)ncc(Nc3ccc(N4CCC(O)CC4)cn3)c2C1=O.Clc1cc(Br)c2nccn2n1
• InChI: InChI=1S/C28H29ClN8O4.C22H26ClN5O4.C22H26N5O4.C6H3BrClN3.3CH3.Sn/c1-28(2,3)41-27(40)36-15-19-23(26(36)39)20(14-32-24(19)18-12-21(29)34-37-11-8-30-25(18)37)33-22-5-4-16(13-31-22)35-9-6-17(38)7-10-35;1-22(2,3)32-21(31)28-12-15-18(20(28)30)16(11-25-19(15)23)26-17-5-4-13(10-24-17)27-8-6-14(29)7-9-27;1-22(2,3)31-21(30)27-13-14-10-23-12-17(19(14)20(27)29)25-18-5-4-15(11-24-18)26-8-6-16(28)7-9-26;7-4-3-5(8)10-11-2-1-9-6(4)11;;;;/h4-5,8,11-14,17,38H,6-7,9-10,15H2,1-3H3,(H,31,33);4-5,10-11,14,29H,6-9,12H2,1-3H3,(H,24,26);4-5,11-12,16,28H,6-9,13H2,1-3H3,(H,24,25);1-3H;3*1H3
• InChIKey: BSELYILJNCKXFB-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 384.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.74
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 157445618) is 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(-c3cc(Cl)nn4ccnc34)ncc(Nc3ccc(N4CCC(O)CC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Nc3ccc(N4CCC(O)CC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c([Sn](C)(C)C)ncc(Nc3ccc(N4CCC(O)CC4)cn3)c2C1=O.Clc1cc(Br)c2nccn2n1.

What is the InChIKey of 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is BSELYILJNCKXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O4.C22H26ClN5O4.C22H26N5O4.C6H3BrClN3.3CH3.Sn/c1-28(2,3)41-27(40)36-15-19-23(26(36)39)20(14-32-24(19)18-12-21(29)34-37-11-8-30-25(18)37)33-22-5-4-16(13-31-22)35-9-6-17(38)7-10-35;1-22(2,3)32-21(31)28-12-15-18(20(28)30)16(11-25-19(15)23)26-17-5-4-13(10-24-17)27-8-6-14(29)7-9-27;1-22(2,3)31-21(30)27-13-14-10-23-12-17(19(14)20(27)29)25-18-5-4-15(11-24-18)26-8-6-16(28)7-9-26;7-4-3-5(8)10-11-2-1-9-6(4)11;;;;/h4-5,8,11-14,17,38H,6-7,9-10,15H2,1-3H3,(H,31,33);4-5,10-11,14,29H,6-9,12H2,1-3H3,(H,24,26);4-5,11-12,16,28H,6-9,13H2,1-3H3,(H,24,25);1-3H;3*1H3;.

What are the key properties of 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?

8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 1857.74 g/mol, XLogP of 13.92, 11 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-chloroimidazo[1,2-b]pyridazine;tert-butyl 4-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 4-(6-chloroimidazo[1,2-b]pyridazin-8-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-4-trimethylstannyl-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 157445618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).